Isoxathion_CONF53_octanol

Title:	Isoxathion_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382780
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF53_octanol
S	-1.810422	-0.417548	2.359164
P	-2.306415	-0.070689	0.546355
O	-1.329044	-0.781522	-0.565498
O	-2.298693	1.464236	0.169364
O	-3.697012	-0.606753	0.011715
O	1.966728	-1.178514	-1.186572
N	0.660876	-1.536233	-1.304683
C	2.087470	-0.100159	-0.405363
C	3.427842	0.414635	-0.168198
C	0.006120	-0.666702	-0.595269
C	0.853518	0.288538	0.011796
C	-2.960372	2.078818	-0.962681
C	-4.387570	-1.736573	0.591832
C	3.626812	1.419728	0.779995
C	4.524331	-0.087930	-0.872162
C	4.899380	1.909867	1.020425
C	5.794515	0.407463	-0.626100
C	-2.445352	1.614724	-2.302966
C	-3.751335	-3.052230	0.220827
C	5.987159	1.404530	0.320163
H	0.592610	1.121988	0.641212
H	-4.035966	1.919656	-0.874195
H	-2.770655	3.142247	-0.829814
H	-4.432472	-1.610403	1.675039
H	-5.401227	-1.665727	0.202027
H	2.788953	1.815670	1.339946
H	4.395747	-0.861644	-1.617477
H	-1.362302	1.715433	-2.377880
H	-2.723098	0.585956	-2.529863
H	-2.888465	2.246646	-3.073848
H	-3.670087	-3.170577	-0.859642
H	-2.761328	-3.169856	0.662676
H	-4.376369	-3.861865	0.599753
H	5.043132	2.685642	1.761057
H	6.637116	0.011585	-1.177764
H	6.981780	1.785765	0.511951

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.911177
P2	O3	1.642180
P2	O4	1.580562
P2	O5	1.583340
O3	C10	1.340423
O4	C12	1.448122
O5	C13	1.445648
O6	N7	1.359104
O6	C8	1.337055
N7	C10	1.299253
C8	C11	1.359318
C8	C9	1.455286
C9	C14	1.396020
C9	C15	1.396576
C10	C11	1.413893
C11	H21	1.076511
C12	H23	1.088360
C12	H22	1.090901
C12	C18	1.508971
C13	H24	1.091454
C13	H25	1.088332
C13	C19	1.507778
C14	C16	1.384728
C14	H26	1.082739
C15	C17	1.385398
C15	H27	1.081971
C16	H34	1.082140
C16	C20	1.388883
C17	C20	1.388045
C17	H35	1.082141
C18	H28	1.090299
C18	H30	1.090841
C18	H29	1.089490
C19	H31	1.089964
C19	H32	1.090495
C19	H33	1.090762
C20	H36	1.082309

Solvation input


CPCM Dielectric	-0.02424137Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38663002	Eh
Nuclear Repulsion	1880.07797337	Eh
Electronic Energy	-3480.46460339	Eh
One Electron Energy	-5933.78667405	Eh
Two Electron Energy	2453.32207066	Eh
Potential Energy	-3195.64999619	Eh
Kinetic Energy	1595.26336616	Eh
Virial Ratio	2.00321155
Dispersion correction	-0.016230083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36801	4.77754	-0.59048
y	2.81148	-1.26504	1.54643
z	-6.49440	5.88798	-0.60643
μ [Debye]			4.48097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38663002	Eh
Final Single Point Energy	-1600.40286011
CPCM Dielectric	-0.02424137	Eh
Nuclear Repulsion	1880.07797337	Eh
Dispersion correction	-0.016230083	Eh

Report data

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